carpropamid_CONF2_gas

Title:	carpropamid_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400210
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl3NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
carpropamid_CONF2_gas
Cl	3.509864	1.803736	-1.268179
Cl	0.650493	1.486027	-0.972913
Cl	-5.132465	1.284914	0.392141
O	1.030418	-1.361306	1.945396
N	0.786290	-1.594409	-0.290018
C	2.453573	-0.053341	0.571525
C	2.349936	1.299163	1.236379
C	2.220320	1.186967	-0.244684
C	3.814694	-0.731532	0.545817
C	1.333861	-1.042309	0.815611
C	1.207194	1.719386	2.120266
C	4.034956	-1.659939	-0.640378
C	-0.414086	-2.414186	-0.226632
C	-1.639432	-1.531889	-0.093681
C	-0.454114	-3.352554	-1.423146
C	-2.216648	-0.912211	-1.196963
C	-2.168658	-1.264261	1.164183
C	-3.291381	-0.050098	-1.057272
C	-3.243875	-0.403447	1.322191
C	-3.798373	0.202366	0.207474
H	3.308374	1.698971	1.555957
H	3.917827	-1.283260	1.483404
H	4.592345	0.033532	0.558228
H	1.150714	2.807339	2.157695
H	0.243163	1.344786	1.785633
H	1.368489	1.349157	3.131174
H	3.918365	-1.128140	-1.585068
H	5.045713	-2.066701	-0.618448
H	3.344276	-2.502171	-0.636041
H	0.989955	-1.161718	-1.176690
H	-0.331205	-3.019489	0.676864
H	-0.458975	-2.816494	-2.374006
H	0.416745	-4.007289	-1.419268
H	-1.349076	-3.972053	-1.392371
H	-1.833411	-1.095106	-2.193207
H	-1.726635	-1.723339	2.038783
H	-3.730640	0.423039	-1.924598
H	-3.644288	-0.203788	2.306510

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C8	1.758087
Cl2	C8	1.756164
Cl3	C20	1.727951
O4	C10	1.212539
N5	C10	1.351689
N5	H30	1.007417
N5	C13	1.454976
C6	C7	1.510642
C6	C8	1.502986
C6	C9	1.520939
C6	C10	1.513734
C7	H21	1.086545
C7	C8	1.490951
C7	C11	1.504561
C9	H22	1.092753
C9	C12	1.522338
C9	H23	1.090971
C11	H26	1.088587
C11	H24	1.090061
C11	H25	1.087042
C12	H28	1.089755
C12	H27	1.090341
C12	H29	1.089226
C13	C14	1.515783
C13	H31	1.090672
C13	C15	1.521112
C14	C17	1.390657
C14	C16	1.390831
C15	H33	1.089536
C15	H32	1.091567
C15	H34	1.088891
C16	H35	1.082970
C16	C18	1.384848
C17	H36	1.082156
C17	C19	1.386383
C18	C20	1.385771
C18	H37	1.081231
C19	C20	1.384583
C19	H38	1.081239

Total SCF energy

	Value	Units
Total Energy	-2093.11042286	Eh
Nuclear Repulsion	2056.75729501	Eh
Electronic Energy	-4149.86771788	Eh
One Electron Energy	-6964.95647416	Eh
Two Electron Energy	2815.08875628	Eh
Potential Energy	-4181.05624447	Eh
Kinetic Energy	2087.94582160	Eh
Virial Ratio	2.00247353
Dispersion correction	-0.023220904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.19565	-14.54183	0.65382
y	-22.12905	21.49727	-0.63179
z	4.69245	-5.21054	-0.51810
μ [Debye]			2.65987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.11042286	Eh
Final Single Point Energy	-2093.13364377
Nuclear Repulsion	2056.75729501	Eh
Dispersion correction	-0.023220904	Eh

Report data

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